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Compare vibrational frequencies in CCCBDB for C5H12 (Pentane)

B97D3/cc-pVTZ

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A1 3041 2999   26 A1   2973  
2 A1 2973 2931   39 A1   2892  
3 A1 2965 2924   58 A1   2866  
4 A1 2947 2906   40 A1   2866  
5 A1 1486 1466   -14 A1   1480  
6 A1 1469 1448   -15 A1   1463  
7 A1 1457 1437   -13 A1   1450  
8 A1 1384 1364   -15 A1   1379  
9 A1 1343 1324   -22 A1   1346  
10 A1 1139 1123   -21 A1   1144  
11 A1 1022 1008   -28 A1   1036  
12 A1 856 844   -23 A1   867  
13 A1 393 387   -14 A1   401  
14 A1 173 170   -9 A1   179  
15 A2 3036 2993   26 A2   2967  
16 A2 2986 2944   36 A2   2908  
17 A2 1472 1451   -11 A2   1462  
18 A2 1312 1294   -52 A2   1346  
19 A2 1246 1228   -41 A2   1269  
20 A2 981 967   -26 A2   993  
21 A2 755 744   -22 A2   766  
22 A2 240 237   27 A2   210  
23 A2 105 104   -27 A2   131  
24 B1 3038 2995   30 B1   2965  
25 B1 3003 2961   31 B1   2930  
26 B1 2968 2927   -3 B1   2930  
27 B1 1471 1450   -19 B1   1469  
28 B1 1305 1287   -16 B1   1303  
29 B1 1185 1168   -2 B1   1170  
30 B1 856 844   -14 B1   858  
31 B1 721 711   -16 B1   727  
32 B1 231 228   13 B1   215  
33 B1 110 109   21 B1   88  
34 B2 3041 2998   33 B2   2965  
35 B2 2971 2930   51 B2   2879  
36 B2 2957 2916   50 B2   2866  
37 B2 1478 1457   -19 B2   1476  
38 B2 1460 1440   -16 B2   1456  
39 B2 1384 1365   -24 B2   1389  
40 B2 1366 1347   -32 B2   1379  
41 B2 1271 1253   -16 B2   1269  
42 B2 1054 1039   -34 B2   1073  
43 B2 1018 1004   -20 B2   1024  
44 B2 908 895   -15 B2   910  
45 B2 391 386   -20 B2   406  
The calculated vibrational frequencies were scaled by 0.986

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.